N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide

• ChemBase ID: 269236
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=N\O)(/c1c(CN2CCC(CC2)O)cccc1)\N
• Canonical SMILES: O/N=C(/c1ccccc1CN1CCC(CC1)O)\N
• InChI: InChI=1S/C13H19N3O2/c14-13(15-18)12-4-2-1-3-10(12)9-16-7-5-11(17)6-8-16/h1-4,11,17-18H,5-9H2,(H2,14,15)
• InChIKey: XLJWSNSWVUCXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
• Synonyms: N'-hydroxy-2-[(4-hydroxypiperidin-1-yl)methyl]benzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09951486
• PubChem SID: 164325146
• PubChem CID: 24711587

CALCULATED PROPERTIES

• Acid pKa: 9.809918
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.6656787
• LogD (pH = 7.4): -0.8503466
• Log P: -0.042333495
• Molar Refractivity: 71.3472 cm^3
• Polarizability: 27.172922 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%